============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 6 0.900 55.126 76.913 -67.200 -99.200 -91.000 HIS 10 0.900 59.037 62.577 -70.857 -99.200 -91.000 HIS 11 0.900 64.725 70.554 -67.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1cN1 GLY 1039 HA2 -0.01 -0.05 0.19 -0.51 4.01 3.63 3h1cN1 GLY 1039 HA3 -0.02 -0.08 0.20 -0.51 4.01 3.60 3h1cN1 ALA 1040 H -0.04 0.13 0.11 -0.55 8.40 8.06 3h1cN1 ALA 1040 HA -0.00 0.15 0.89 -0.75 4.34 4.63 3h1cN1 ALA 1040 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 3h1cN1 ALA 1041 H 0.01 0.12 0.18 -0.55 8.40 8.15 3h1cN1 ALA 1041 HA -0.04 0.24 0.88 -0.75 4.34 4.66 3h1cN1 ALA 1041 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 3h1cN1 GLY 1042 H -0.03 0.23 0.15 -0.55 8.43 8.24 3h1cN1 GLY 1042 HA2 0.04 0.04 0.33 -0.51 4.01 3.90 3h1cN1 GLY 1042 HA3 0.10 0.17 0.79 -0.51 4.01 4.56 3h1cN1 GLY 1043 H 0.07 0.18 0.15 -0.55 8.43 8.28 3h1cN1 GLY 1043 HA2 0.01 0.12 0.38 -0.51 4.01 4.02 3h1cN1 GLY 1043 HA3 0.04 0.06 0.32 -0.51 4.01 3.92 3h1cN1 HIS 1044 H 0.22 0.04 -0.24 -0.55 8.41 7.89 3h1cN1 HIS 1044 HA -0.07 0.15 0.54 -0.75 4.63 4.50 3h1cN1 HIS 1044 HB2 -0.05 0.05 0.06 -0.04 3.26 3.29 3h1cN1 HIS 1044 HB3 -0.03 -0.04 0.04 -0.04 3.20 3.12 3h1cN1 HIS 1044 HD2 -0.03 0.02 -0.15 -0.04 6.97 6.76 3h1cN1 HIS 1044 HE1 -0.01 0.10 -0.08 -0.04 7.75 7.71 3h1cN1 THR 1045 H -0.36 0.17 -0.53 -0.55 8.28 7.01 3h1cN1 THR 1045 HA -0.27 0.18 0.58 -0.75 4.39 4.12 3h1cN1 THR 1045 HB -0.18 0.06 0.16 -0.04 4.32 4.31 3h1cN1 THR 1045 HG23 -0.59 -0.04 -0.20 -0.04 1.22 0.34 3h1cN1 ALA 1046 H -0.09 0.19 -0.70 -0.55 8.40 7.25 3h1cN1 ALA 1046 HA -0.04 0.04 0.60 -0.75 4.34 4.19 3h1cN1 ALA 1046 HB3 0.01 0.02 0.01 -0.04 1.41 1.40 3h1cN1 THR 1047 H -0.05 0.09 0.17 -0.55 8.28 7.94 3h1cN1 THR 1047 HA -0.17 0.14 0.48 -0.75 4.39 4.09 3h1cN1 THR 1047 HB -0.12 0.05 0.10 -0.04 4.32 4.30 3h1cN1 THR 1047 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.22 3h1cN1 HIS 1048 H 0.02 0.12 0.00 -0.55 8.41 8.01 3h1cN1 HIS 1048 HA 0.04 0.18 0.74 -0.75 4.63 4.84 3h1cN1 HIS 1048 HB2 0.02 -0.04 0.02 -0.04 3.26 3.21 3h1cN1 HIS 1048 HB3 0.02 0.02 -0.01 -0.04 3.20 3.19 3h1cN1 HIS 1048 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 3h1cN1 HIS 1048 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 3h1cN1 HIS 1049 H 0.17 0.24 0.11 -0.55 8.41 8.38 3h1cN1 HIS 1049 HA 0.04 0.16 0.95 -0.75 4.63 5.02 3h1cN1 HIS 1049 HB2 0.02 0.06 -0.18 -0.04 3.26 3.12 3h1cN1 HIS 1049 HB3 0.02 -0.00 0.02 -0.04 3.20 3.20 3h1cN1 HIS 1049 HD2 0.02 0.03 0.04 -0.04 6.97 7.01 3h1cN1 HIS 1049 HE1 0.01 -0.02 -0.11 -0.04 7.75 7.59 3h1cN1 ALA 1050 H -0.29 0.29 0.16 -0.55 8.40 8.02 3h1cN1 ALA 1050 HA -0.25 0.11 0.66 -0.75 4.34 4.11 3h1cN1 ALA 1050 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.27 3h1cN1 SER 1051 H -0.17 0.28 0.17 -0.55 8.46 8.20 3h1cN1 SER 1051 HA -0.08 0.15 0.78 -0.75 4.49 4.58 3h1cN1 SER 1051 HB2 -0.01 0.02 0.01 -0.04 3.95 3.94 3h1cN1 SER 1051 HB3 -0.10 0.05 -0.15 -0.04 3.93 3.69 3h1cN1 ALA 1052 H -0.02 0.27 0.16 -0.55 8.40 8.26 3h1cN1 ALA 1052 HA -0.02 0.11 0.79 -0.75 4.34 4.47 3h1cN1 ALA 1052 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.34 3h1cN1 ALA 1053 H -0.00 0.11 0.11 -0.55 8.40 8.07 3h1cN1 ALA 1053 HA 0.00 0.14 0.64 -0.75 4.34 4.37 3h1cN1 ALA 1053 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 3h1cN1 PRO 1054 HA -0.00 0.05 0.49 -0.51 4.44 4.47 3h1cN1 PRO 1054 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 3h1cN1 PRO 1054 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 3h1cN1 PRO 1054 HG2 0.00 0.02 0.15 -0.04 2.03 2.16 3h1cN1 PRO 1054 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 3h1cN1 PRO 1054 HD2 0.00 0.05 0.23 -0.04 3.68 3.91 3h1cN1 PRO 1054 HD3 0.00 0.15 0.20 -0.04 3.65 3.97 3h1cN1 ALA 1055 H -0.00 0.24 0.25 -0.55 8.40 8.35 3h1cN1 ALA 1055 HA -0.00 0.11 0.71 -0.75 4.34 4.41 3h1cN1 ALA 1055 HB3 -0.00 0.00 -0.08 -0.04 1.41 1.29 3h1cN1 ARG 1056 H -0.00 0.10 0.12 -0.55 8.46 8.12 3h1cN1 ARG 1056 HA -0.00 0.11 0.54 -0.75 4.34 4.24 3h1cN1 ARG 1056 HB2 -0.00 -0.05 0.12 -0.04 1.90 1.93 3h1cN1 ARG 1056 HB3 -0.00 -0.03 0.11 -0.04 1.80 1.84 3h1cN1 ARG 1056 HG2 -0.00 0.21 -0.09 -0.04 1.67 1.75 3h1cN1 ARG 1056 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.67 3h1cN1 ARG 1056 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 3h1cN1 ARG 1056 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.18 3h1cN1 PRO 1057 HA -0.00 0.04 0.45 -0.51 4.44 4.41 3h1cN1 PRO 1057 HB2 -0.00 0.09 -0.08 -0.04 2.28 2.25 3h1cN1 PRO 1057 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 3h1cN1 PRO 1057 HG2 -0.00 0.01 0.01 -0.04 2.03 2.00 3h1cN1 PRO 1057 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 3h1cN1 PRO 1057 HD2 -0.00 0.02 0.23 -0.04 3.68 3.89 3h1cN1 PRO 1057 HD3 -0.00 0.22 0.26 -0.04 3.65 4.09 3h1cN1 GLN 1058 H -0.00 0.08 0.13 -0.55 8.47 8.13 3h1cN1 GLN 1058 HA -0.00 0.10 0.51 -0.75 4.36 4.21 3h1cN1 GLN 1058 HB2 -0.00 0.02 0.04 -0.04 2.15 2.16 3h1cN1 GLN 1058 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.08 3h1cN1 GLN 1058 HG2 -0.00 -0.06 0.15 -0.04 2.40 2.44 3h1cN1 GLN 1058 HG3 -0.00 0.07 0.09 -0.04 2.39 2.50 3h1cN1 GLN 1058 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 3h1cN1 GLN 1058 HE22 -0.00 0.00 0.02 -0.04 7.69 7.67 3h1cN1 PRO 1059 HA -0.00 0.16 0.35 -0.51 4.44 4.43 3h1cN1 PRO 1059 HB2 -0.00 -0.00 0.07 -0.04 2.28 2.30 3h1cN1 PRO 1059 HB3 -0.00 0.05 0.01 -0.04 2.02 2.04 3h1cN1 PRO 1059 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 3h1cN1 PRO 1059 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 3h1cN1 PRO 1059 HD2 -0.00 0.04 0.14 -0.04 3.68 3.82 3h1cN1 PRO 1059 HD3 -0.00 0.28 0.28 -0.04 3.65 4.17